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MPGES1-IN-5

CAT: 0804-HY-139365Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-139365Size:1 Each
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Description
MPGES1-IN-5 (compound 18) is a polysubstituted pyrimidine compound and a submicromolar PGE2 production inhibitor. It exerts its anti-inflammatory effect mainly by inhibiting mPGES-1 and has a significant inhibitory effect on the acute inflammation model in vivo.
CAS Number
2253745-70-7
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
PGE synthase
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/mpges1-in-5.html
Smiles
NC1=NC(C2=CC=C(OCC3=CC=CC=C3)C=C2)=C(CCCC)C(C4=CC=CC=C4)=N1
Molecular Formula
C27H27N3O
Molecular Weight
409.52
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Polysubstituted Pyrimidines as mPGES-1 Inhibitors: Discovery of Potent Inhibitors of PGE2 Production with Strong Anti-inflammatory Effects in Carrageenan-Induced Rat Paw Edema
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-(4-(Benzyloxy)phenyl)-5-butyl-6-phenylpyrimidin-2-amine
CAS Number2253745-70-7
PubChem CID142476703
IUPAC Name5-butyl-4-phenyl-6-(4-phenylmethoxyphenyl)pyrimidin-2-amine
Molecular FormulaC27H27N3O
Molecular Weight409.5
XLogP6.5
Topological Polar Surface Area61
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity495
SMILES
CCCCC1=C(N=C(N=C1C2=CC=C(C=C2)OCC3=CC=CC=C3)N)C4=CC=CC=C4
InChI
InChI=1S/C27H27N3O/c1-2-3-14-24-25(21-12-8-5-9-13-21)29-27(28)30-26(24)22-15-17-23(18-16-22)31-19-20-10-6-4-7-11-20/h4-13,15-18H,2-3,14,19H2,1H3,(H2,28,29,30)
InChIKey
NTDRTEHIZUWZQO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-(Benzyloxy)phenyl)-5-butyl-6-phenylpyrimidin-2-amine
CAS: 2253745-70-7
CID: 142476703
Formula: C27H27N3O
MW: 409.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.5
XLogP36.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass409.215412493
Monoisotopic Mass409.215412493
Topological Polar Surface Area61 Ų
Heavy Atom Count31
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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